Fluorine in PDB 7wwz: BRD4-BD1 Complexed with NEO2734

The structure of BRD4-BD1 Complexed with NEO2734, PDB code: 7wwz was solved by L.Zeng, J.D.Lei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.66 / 1.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.941, 46.07, 61.441, 90, 90, 90
R / Rfree (%)	17.5 / 19.1

The binding sites of Fluorine atom in the BRD4-BD1 Complexed with NEO2734 (pdb code 7wwz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the BRD4-BD1 Complexed with NEO2734, PDB code: 7wwz:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the BRD4-BD1 Complexed with NEO2734


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BRD4-BD1 Complexed with NEO2734 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:16.3 occ:1.00 F1 A:7OW201 0.0 16.3 1.0 C17 A:7OW201 1.3 13.7 1.0 F3 A:7OW201 2.1 16.6 1.0 F2 A:7OW201 2.2 15.3 1.0 O2 A:7OW201 2.3 11.2 1.0 C16 A:7OW201 2.8 9.7 1.0 CZ2 A:TRP81 3.5 7.4 1.0 CH2 A:TRP81 3.5 8.2 1.0 CE A:MET149 3.8 12.9 1.0 C15 A:7OW201 4.2 7.7 1.0 SD A:MET149 4.5 14.2 1.0 CZ3 A:TRP81 4.6 7.7 1.0 CG A:PRO82 4.6 7.0 1.0 N2 A:7OW201 4.6 6.8 1.0 CE2 A:TRP81 4.6 6.5 1.0

Fluorine binding site 2 out of 3 in the BRD4-BD1 Complexed with NEO2734


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BRD4-BD1 Complexed with NEO2734 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:15.3 occ:1.00 F2 A:7OW201 0.0 15.3 1.0 C17 A:7OW201 1.3 13.7 1.0 F3 A:7OW201 2.1 16.6 1.0 O2 A:7OW201 2.2 11.2 1.0 F1 A:7OW201 2.2 16.3 1.0 C16 A:7OW201 3.5 9.7 1.0 CD1 A:ILE146 3.6 10.4 1.0 SD A:MET149 3.7 14.2 1.0 CE A:MET149 3.8 12.9 1.0 CG A:PRO82 3.9 7.0 1.0 CB A:ILE146 4.1 9.8 1.0 CA A:ILE146 4.2 8.7 1.0 CB A:PRO82 4.4 6.2 1.0 C19 A:7OW201 4.4 7.0 1.0 CG1 A:ILE146 4.4 9.5 1.0 N A:ILE146 4.5 8.6 1.0 C15 A:7OW201 4.5 7.7 1.0 O A:HOH403 4.7 15.7 1.0 CH2 A:TRP81 4.7 8.2 1.0 C18 A:7OW201 4.8 7.0 1.0 CZ2 A:TRP81 4.8 7.4 1.0 N2 A:7OW201 4.8 6.8 1.0

Fluorine binding site 3 out of 3 in the BRD4-BD1 Complexed with NEO2734


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of BRD4-BD1 Complexed with NEO2734 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:16.6 occ:1.00 F3 A:7OW201 0.0 16.6 1.0 C17 A:7OW201 1.3 13.7 1.0 F1 A:7OW201 2.1 16.3 1.0 F2 A:7OW201 2.1 15.3 1.0 O2 A:7OW201 2.2 11.2 1.0 C16 A:7OW201 2.8 9.7 1.0 O A:HOH403 4.0 15.7 1.0 C15 A:7OW201 4.1 7.7 1.0 CB A:ASP145 4.6 12.8 1.0 CE A:MET149 4.6 12.9 1.0 N A:ILE146 4.9 8.6 1.0

D.Ji, G.Shang, E.Wei, Y.Jia, C.Wang, Q.Zhang, L.Zeng. Targeting CDCP1 Gene Transcription Coactivated By BRD4 and Cbp/P300 in Castration-Resistant Prostate Cancer. Oncogene V. 41 3251 2022.
ISSN: ESSN 1476-5594
PubMed: 35513563
DOI: 10.1038/S41388-022-02327-5